2-{[4-(1,5-dimethyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

• ChemBase编号: 492841
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nn(c2c1cc(cc2)C)C)c1c2c(nc(c1)NCC(=O)O)[nH]cc2
• Canonical SMILES: OC(=O)CNc1cc(c2c(n1)[nH]cc2)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H17N5O2/c1-10-3-4-14-13(7-10)17(22-23(14)2)12-8-15(20-9-16(24)25)21-18-11(12)5-6-19-18/h3-8H,9H2,1-2H3,(H,24,25)(H2,19,20,21)
• InChIKey: JJUXBQZMYOVMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1,5-dimethyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• IUPAC传统名: {[4-(1,5-dimethylindazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• 别名: N-[4-(1,5-dimethyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

理论计算性质

JChem

• Acid pKa: 3.965855
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3646878
• LogD (pH = 7.4): -0.27505895
• Log P: 1.8025705
• 摩尔折射率: 106.5686 cm^3
• 极化性: 38.110428 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.55
• LOG S: -4.54
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4